Published June 9, 2018 | Version 0.9
Dataset Open

Predictive models for off-target binding profiles generation

Creators

  • 1. Pharmaceutical Bioinformatics group, Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden
  • 2. Predictive Compound ADME & Safety, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, Sweden

Description

Models for predicting off-target binding, built with Conformal Prediction, and the CPSign software. The dataset is part of an upcoming publication (Manuscript in preparation), which will provide more details.

The dataset is a GZipped Tar archive, with the models as Java Archive (JAR) files. For every JAR-file, there is also a corresponding audit log, with the extension ".audit.json", produced by the workflow software (SciPipe) used to train the models. This audit file contains all the shell commands used in the workflow that produced the models.

Files

Files (83.4 MB)

Name Size Download all
md5:4ab12ed7376e9f873e9d0c0b55b05add
83.4 MB Download

Additional details

Funding

European Commission
OpenRiskNet - OpenRiskNet: Open e-Infrastructure to Support Data Sharing, Knowledge Integration and in silico Analysis and Modelling in Risk Assessment 731075